N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C22H17N5O4 — CID 38506829

IUPACN-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(Oc2ccccc2NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17N5O4/c1-15-6-9-17(10-7-15)31-21-5-3-2-4-18(21)25-22(28)16-8-11-19(20(12-16)27(29)30)26-14-23-13-24-26/h2-14H,1H3,(H,25,28)
InChIKeyVSDKBFPQIYMLJC-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.53
Rot. Bonds6

About N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 38506829) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID38506829
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC NameN-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(Oc2ccccc2NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17N5O4/c1-15-6-9-17(10-7-15)31-21-5-3-2-4-18(21)25-22(28)16-8-11-19(20(12-16)27(29)30)26-14-23-13-24-26/h2-14H,1H3,(H,25,28)
InChIKeyVSDKBFPQIYMLJC-UHFFFAOYSA-N
XLogP4.53
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
4-methyl-3-nitro-N-(2-phenoxyphenyl)benzamide
CID 3405198
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24982239
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 55833737

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 38506829) is N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc(Oc2ccccc2NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is VSDKBFPQIYMLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-15-6-9-17(10-7-15)31-21-5-3-2-4-18(21)25-22(28)16-8-11-19(20(12-16)27(29)30)26-14-23-13-24-26/h2-14H,1H3,(H,25,28).
What are the key properties of N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 415.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 38506829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).